Digital quantum computers provide a computational framework for solving the Schrödinger
equation for a variety of many‐particle systems. Quantum computing algorithms for the …

Conspectus Simulating molecular dynamics (MD) within a comprehensive quantum
framework has been a long-standing challenge in computational chemistry. An exponential …

The promised industrial applications of quantum computers often rest on their anticipated
ability to perform accurate, efficient quantum chemical calculations. Computational drug …

While most work on the quantum simulation of chemistry has focused on computing energy
surfaces, a similarly important application requiring subtly different algorithms is the …

Quantum chemistry simulations of some industrially relevant molecules are reported,
employing variational quantum algorithms for near-term quantum devices. The energies and …

Transcorrelated methods provide an efficient way of partially transferring the description of
electronic correlations from the ground-state wave function directly into the underlying …

Conical intersections (CIs) are pivotal in many photochemical processes. Traditional
quantum chemistry methods, such as the state-average multiconfigurational methods, face …

In this paper, we present a superpolynomial improvement in the precision scaling of
quantum simulations for coupled quantum-classical systems. Such systems are found in, eg …

This Perspective focuses on the several overlaps between quantum algorithms and Monte
Carlo methods in the domains of physics and chemistry. We will analyze the challenges and …

We introduce several technical and analytical extensions to our recent state-averaged
orbital-optimized variational quantum eigensolver (SA-OO-VQE) algorithm (see Yalouz et al …